2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H32N4O9 — CID 19936259

IUPAC2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CCO)CN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O9/c23-8-1-14-9-21(12-17(28)29)5-4-19(10-15(24)25)2-3-20(11-16(26)27)6-7-22(14)13-18(30)31/h14,23H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyNVOHPFBJVSDPAV-UHFFFAOYSA-N
MW448.47 g/mol
LogP-2.70
Rot. Bonds10

About 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19936259) has the molecular formula C18H32N4O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19936259
Molecular FormulaC18H32N4O9
Molecular Weight448.47 g/mol
Exact Mass448.22
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CCO)CN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O9/c23-8-1-14-9-21(12-17(28)29)5-4-19(10-15(24)25)2-3-20(11-16(26)27)6-7-22(14)13-18(30)31/h14,23H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyNVOHPFBJVSDPAV-UHFFFAOYSA-N
XLogP-2.70
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19936259) is 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CCO)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NVOHPFBJVSDPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O9/c23-8-1-14-9-21(12-17(28)29)5-4-19(10-15(24)25)2-3-20(11-16(26)27)6-7-22(14)13-18(30)31/h14,23H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 448.47 g/mol, XLogP of -2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).